Spektraris NMR
1beta,2alpha-Dihydroxy-3beta-acetoxyurs-12-ene-11-one
Common Name: 1beta,2alpha-Dihydroxy-3beta-acetoxyurs-12-ene-11-one
Synonyms: 1beta,2alpha-Dihydroxy-3beta-acetoxyurs-12-ene-11-one
CAS Registry Number:
InChI: InChI=1S/C32H50O5/c1-17-10-12-29(6)14-15-30(7)20(23(29)18(17)2)16-21(34)25-31(30,8)13-11-22-28(4,5)27(37-19(3)33)24(35)26(36)32(22,25)9/h16-18,22-27,35-36H,10-15H2,1-9H3/t17-,18+,22+,23+,24-,25+,26-,27+,29-,30-,31-,32+/m1/s1
InChIKey: InChIKey=AOIASSREKJZRTB-YICOVJBKSA-N
Formula: C32H50O5
Molecular Weight: 514.737611
Exact Mass: 514.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Topcu, G., Turkmen, Z., Ulubelen, A., Schilling, J.K., Kingston, D.G.I. J Nat Prod (2004) 67, 118-21
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 77.3 |
| 2 (CH) | 73.6 |
| 3 (CH) | 81.1 |
| 4 (C) | 37.9 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 34.2 |
| 8 (C) | 43.8 |
| 9 (CH) | 62.2 |
| 10 (C) | 38 |
| 11 (C) | 200.2 |
| 12 (CH) | 128.5 |
| 13 (C) | 169.8 |
| 14 (C) | 45.2 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 26.4 |
| 17 (C) | 32.2 |
| 18 (CH) | 56.3 |
| 19 (CH) | 39.2 |
| 20 (CH) | 39.3 |
| 21 (CH2) | 32.7 |
| 22 (CH2) | 42.4 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 18.4 |
| 27 (CH3) | 23 |
| 28 (CH3) | 28.9 |
| 29 (CH3) | 16.4 |
| 30 (CH3) | 21.9 |
| 3a (C) | 171.9 |
| 3b (CH3) | 21.9 |
